GENERAL INFO

Title: TS_cycloaddition_butadiene_ethylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480230
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C6H10
Calculation type: Geometry optimization TS
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -234.318824097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 0.3963 -0.0000 0.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7382 -42.5175 -36.5175 3.2068 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -234.318824097 Eh
Zero-point correction 0.135631 Eh
Thermal correction to Energy 0.142374 Eh
Thermal correction to Enthalpy 0.143318 Eh
Thermal correction to Gibbs Free Energy 0.105768 Eh
Sum of electronic and zero-point Energies -234.183193 Eh
Sum of electronic and thermal Energies -234.176450 Eh
Sum of electronic and thermal Enthalpies -234.175506 Eh
Sum of electronic and thermal Free Energies -234.213056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 0.3963 -0.0000 0.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7382 -42.5175 -36.5175 3.2068 0.0000 -0.0000

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